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Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems

✍ Scribed by Jamorski Jödicke, Christine; Lüthi, Hans Peter


Book ID
121288148
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
382 KB
Volume
125
Category
Article
ISSN
0002-7863

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Time-dependent density functional theory
✍ Guang-Jiu Zhao; Ke-Li Han 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 380 KB

## Abstract The time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer (ICT) excited state of 4‐dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C≡N·